REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1av5_1_B DATA FIRST_RESID 14 DATA SEQUENCE GGDTIFGKII RKEIPAKIIF EDDRCLAFHD ISPQAPTHFL VIPKKHISQI DATA SEQUENCE SVAEDDDESL LGHLMIVGKK CAADLGLNKG YRMVVNEGSD GGQSVYHVHL DATA SEQUENCE HVLGGRQMHW PPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.927 174.900 0.045 0.000 0.946 14 G CA 0.000 45.137 45.100 0.062 0.000 0.502 15 G N -0.942 107.866 108.800 0.014 0.000 2.321 15 G HA2 0.440 4.400 3.960 -0.000 0.000 0.298 15 G HA3 0.440 4.400 3.960 -0.000 0.000 0.298 15 G C -0.326 174.591 174.900 0.028 0.000 1.385 15 G CA 0.612 45.691 45.100 -0.034 0.000 0.856 15 G HN 0.624 nan 8.290 nan 0.000 0.584 16 D N -0.677 119.778 120.400 0.092 0.000 2.277 16 D HA 0.055 4.695 4.640 -0.000 0.000 0.209 16 D C 1.919 178.256 176.300 0.062 0.000 0.970 16 D CA 1.480 55.536 54.000 0.093 0.000 0.874 16 D CB 0.257 41.143 40.800 0.144 0.000 0.982 16 D HN 0.703 nan 8.370 nan 0.000 0.504 17 T N -0.969 113.618 114.554 0.055 0.000 2.640 17 T HA 0.058 4.408 4.350 -0.000 0.000 0.316 17 T C 2.075 176.792 174.700 0.027 0.000 1.036 17 T CA -0.260 61.858 62.100 0.030 0.000 1.009 17 T CB 0.376 69.242 68.868 -0.004 0.000 1.017 17 T HN 0.011 nan 8.240 nan 0.000 0.530 18 I N -0.220 120.392 120.570 0.071 0.000 2.264 18 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 18 I C 1.978 178.251 176.117 0.259 0.000 1.111 18 I CA 1.305 62.711 61.300 0.177 0.000 1.382 18 I CB -0.554 37.637 38.000 0.317 0.000 1.060 18 I HN 0.481 nan 8.210 nan 0.000 0.418 19 F N 1.195 121.031 119.950 -0.190 0.000 2.558 19 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 19 F C 2.391 177.940 175.800 -0.419 0.000 1.119 19 F CA 0.529 58.332 58.000 -0.328 0.000 1.451 19 F CB -1.573 37.210 39.000 -0.361 0.000 1.091 19 F HN 0.004 nan 8.300 nan 0.000 0.563 20 G N -0.363 108.352 108.800 -0.142 0.000 2.426 20 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 20 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 20 G C 1.829 176.669 174.900 -0.099 0.000 1.156 20 G CA 0.109 45.120 45.100 -0.149 0.000 0.802 20 G HN 0.217 nan 8.290 nan 0.000 0.534 21 K N -0.160 120.196 120.400 -0.075 0.000 2.097 21 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 21 K C 2.283 178.804 176.600 -0.132 0.000 1.049 21 K CA 0.610 56.852 56.287 -0.076 0.000 0.933 21 K CB -0.086 32.386 32.500 -0.046 0.000 0.717 21 K HN 0.188 nan 8.250 nan 0.000 0.442 22 I N 0.863 121.307 120.570 -0.209 0.000 2.406 22 I HA -0.176 3.994 4.170 -0.000 0.000 0.249 22 I C 2.095 178.041 176.117 -0.285 0.000 1.122 22 I CA 1.232 62.329 61.300 -0.338 0.000 1.431 22 I CB -0.529 37.071 38.000 -0.667 0.000 1.087 22 I HN 0.152 nan 8.210 nan 0.000 0.424 23 I N 0.441 120.874 120.570 -0.228 0.000 2.394 23 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 23 I C 1.697 177.750 176.117 -0.106 0.000 1.136 23 I CA 1.109 62.320 61.300 -0.148 0.000 1.425 23 I CB -0.201 37.743 38.000 -0.093 0.000 1.079 23 I HN 0.097 nan 8.210 nan 0.000 0.425 24 R N 0.838 121.278 120.500 -0.100 0.000 2.586 24 R HA 0.118 4.457 4.340 -0.000 0.000 0.306 24 R C 0.158 176.411 176.300 -0.079 0.000 1.079 24 R CA -0.146 55.911 56.100 -0.072 0.000 1.083 24 R CB 0.121 30.392 30.300 -0.049 0.000 1.306 24 R HN 0.062 nan 8.270 nan 0.000 0.567 25 K N -0.136 120.200 120.400 -0.107 0.000 2.905 25 K HA -0.301 4.019 4.320 -0.000 0.000 0.256 25 K C 0.874 177.422 176.600 -0.086 0.000 1.008 25 K CA 1.362 57.587 56.287 -0.105 0.000 0.752 25 K CB -0.966 31.483 32.500 -0.085 0.000 1.216 25 K HN 0.326 nan 8.250 nan 0.000 0.479 26 E N 0.594 120.745 120.200 -0.081 0.000 2.031 26 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 26 E C 0.320 176.881 176.600 -0.065 0.000 0.994 26 E CA 1.403 57.767 56.400 -0.061 0.000 0.800 26 E CB 0.248 29.918 29.700 -0.051 0.000 0.752 26 E HN 0.502 nan 8.360 nan 0.000 0.447 27 I N 1.295 121.812 120.570 -0.087 0.000 2.493 27 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 27 I C -2.055 173.990 176.117 -0.121 0.000 0.998 27 I CA -2.666 58.581 61.300 -0.088 0.000 1.137 27 I CB 1.538 39.484 38.000 -0.089 0.000 1.310 27 I HN -0.017 nan 8.210 nan 0.000 0.445 28 P HA 0.520 nan 4.420 nan 0.000 0.286 28 P C -1.013 176.201 177.300 -0.142 0.000 1.293 28 P CA -0.346 62.689 63.100 -0.109 0.000 0.770 28 P CB 1.042 32.702 31.700 -0.067 0.000 1.206 29 A N -0.775 121.971 122.820 -0.124 0.000 2.582 29 A HA 0.361 4.681 4.320 -0.000 0.000 0.297 29 A C -0.825 176.745 177.584 -0.023 0.000 1.059 29 A CA -0.745 51.229 52.037 -0.105 0.000 0.705 29 A CB 0.808 19.623 19.000 -0.310 0.000 1.279 29 A HN 0.433 nan 8.150 nan 0.000 0.404 30 K N 2.573 123.013 120.400 0.066 0.000 2.110 30 K HA 0.248 4.567 4.320 -0.000 0.000 0.260 30 K C -0.280 176.340 176.600 0.034 0.000 1.126 30 K CA -0.368 55.974 56.287 0.092 0.000 1.005 30 K CB -0.325 32.314 32.500 0.231 0.000 1.336 30 K HN 0.534 nan 8.250 nan 0.000 0.369 31 I N 5.667 126.231 120.570 -0.010 0.000 2.581 31 I HA -0.100 4.070 4.170 -0.000 0.000 0.285 31 I C 1.369 177.446 176.117 -0.067 0.000 1.129 31 I CA 0.463 61.745 61.300 -0.031 0.000 1.397 31 I CB 0.071 38.041 38.000 -0.050 0.000 1.399 31 I HN 0.623 nan 8.210 nan 0.000 0.537 32 I N 6.250 126.742 120.570 -0.130 0.000 2.585 32 I HA -0.001 4.169 4.170 -0.000 0.000 0.254 32 I C 0.472 176.597 176.117 0.014 0.000 1.129 32 I CA 0.893 62.091 61.300 -0.170 0.000 1.455 32 I CB 0.115 37.857 38.000 -0.429 0.000 1.111 32 I HN 0.465 nan 8.210 nan 0.000 0.433 33 F N 1.221 121.082 119.950 -0.147 0.000 2.703 33 F HA 0.393 4.919 4.527 -0.000 0.000 0.308 33 F C -1.523 174.250 175.800 -0.045 0.000 1.126 33 F CA -0.731 57.212 58.000 -0.093 0.000 0.959 33 F CB 1.329 40.261 39.000 -0.112 0.000 1.297 33 F HN -0.048 nan 8.300 nan 0.000 0.441 34 E N 2.902 122.599 120.200 -0.838 0.000 2.412 34 E HA 0.532 4.882 4.350 -0.000 0.000 0.279 34 E C -2.415 173.656 176.600 -0.881 0.000 0.984 34 E CA -0.687 55.354 56.400 -0.597 0.000 0.788 34 E CB 2.934 32.468 29.700 -0.277 0.000 1.277 34 E HN 0.662 nan 8.360 nan 0.000 0.455 35 D N 0.454 120.634 120.400 -0.366 0.000 2.779 35 D HA 0.062 4.702 4.640 -0.000 0.000 0.331 35 D C 0.418 176.690 176.300 -0.048 0.000 1.331 35 D CA 0.007 53.888 54.000 -0.198 0.000 0.866 35 D CB -0.085 40.687 40.800 -0.048 0.000 1.409 35 D HN 0.407 nan 8.370 nan 0.000 0.486 36 D N -0.024 120.370 120.400 -0.010 0.000 2.218 36 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 36 D C 1.212 177.536 176.300 0.039 0.000 0.976 36 D CA 1.087 55.089 54.000 0.005 0.000 0.853 36 D CB 0.066 40.864 40.800 -0.003 0.000 0.939 36 D HN 0.402 nan 8.370 nan 0.000 0.481 37 R N -0.609 119.943 120.500 0.085 0.000 2.225 37 R HA 0.236 4.576 4.340 -0.000 0.000 0.194 37 R C 0.767 177.192 176.300 0.209 0.000 0.957 37 R CA 0.703 56.881 56.100 0.131 0.000 1.042 37 R CB 0.676 31.033 30.300 0.096 0.000 1.004 37 R HN 0.397 nan 8.270 nan 0.000 0.509 38 C N -1.732 117.715 119.300 0.245 0.000 3.323 38 C HA 0.795 5.255 4.460 -0.000 0.000 0.324 38 C C -1.680 173.433 174.990 0.205 0.000 1.428 38 C CA -1.472 57.697 59.018 0.252 0.000 1.368 38 C CB 1.185 29.108 27.740 0.304 0.000 1.731 38 C HN 0.160 nan 8.230 nan 0.000 0.455 39 L N 1.406 122.761 121.223 0.220 0.000 2.493 39 L HA 0.820 5.160 4.340 -0.000 0.000 0.265 39 L C -0.412 176.629 176.870 0.286 0.000 0.954 39 L CA -0.352 54.608 54.840 0.199 0.000 0.844 39 L CB 1.606 43.731 42.059 0.111 0.000 1.302 39 L HN 1.464 nan 8.230 nan 0.000 0.405 40 A N 4.622 127.601 122.820 0.266 0.000 2.318 40 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 40 A C -1.286 176.385 177.584 0.144 0.000 1.159 40 A CA -0.343 51.796 52.037 0.171 0.000 0.799 40 A CB 0.502 19.533 19.000 0.051 0.000 1.194 40 A HN 0.833 nan 8.150 nan 0.000 0.479 41 F N 0.106 119.975 119.950 -0.135 0.000 2.613 41 F HA 0.593 5.119 4.527 -0.000 0.000 0.310 41 F C -0.373 175.316 175.800 -0.184 0.000 1.085 41 F CA -1.179 56.690 58.000 -0.219 0.000 0.945 41 F CB 0.754 39.636 39.000 -0.197 0.000 1.298 41 F HN 0.544 nan 8.300 nan 0.000 0.455 42 H N 1.363 120.467 119.070 0.057 0.000 2.790 42 H HA 0.097 4.653 4.556 -0.000 0.000 0.358 42 H C -0.639 174.625 175.328 -0.108 0.000 1.103 42 H CA 0.444 56.482 56.048 -0.017 0.000 1.426 42 H CB 0.971 30.739 29.762 0.010 0.000 1.424 42 H HN 0.690 nan 8.280 nan 0.000 0.599 43 D N 2.151 122.495 120.400 -0.094 0.000 2.264 43 D HA 0.028 4.668 4.640 -0.000 0.000 0.250 43 D C 1.509 177.745 176.300 -0.106 0.000 1.113 43 D CA -0.413 53.434 54.000 -0.255 0.000 0.871 43 D CB 0.990 41.337 40.800 -0.756 0.000 1.167 43 D HN 0.594 nan 8.370 nan 0.000 0.447 44 I N 0.255 120.808 120.570 -0.029 0.000 3.176 44 I HA 0.009 4.179 4.170 -0.000 0.000 0.275 44 I C 0.313 176.429 176.117 -0.001 0.000 1.298 44 I CA 0.315 61.619 61.300 0.007 0.000 1.445 44 I CB 0.182 38.205 38.000 0.039 0.000 1.075 44 I HN -0.038 nan 8.210 nan 0.000 0.482 45 S N 3.228 118.914 115.700 -0.023 0.000 2.235 45 S HA 0.348 4.817 4.470 -0.000 0.000 0.152 45 S C -2.474 172.147 174.600 0.034 0.000 1.649 45 S CA -0.919 57.293 58.200 0.019 0.000 1.277 45 S CB 0.575 63.805 63.200 0.050 0.000 1.299 45 S HN 0.228 nan 8.310 nan 0.000 0.388 46 P HA 0.079 nan 4.420 nan 0.000 0.263 46 P C -0.097 177.356 177.300 0.255 0.000 1.195 46 P CA 0.086 63.272 63.100 0.143 0.000 0.762 46 P CB 0.774 32.510 31.700 0.060 0.000 0.799 47 Q N 1.117 121.172 119.800 0.425 0.000 2.282 47 Q HA 0.363 4.703 4.340 -0.000 0.000 0.206 47 Q C 0.646 176.647 176.000 0.002 0.000 0.878 47 Q CA 0.139 55.996 55.803 0.089 0.000 0.944 47 Q CB 0.812 29.507 28.738 -0.071 0.000 1.100 47 Q HN 0.615 nan 8.270 nan 0.000 0.509 48 A N -0.056 122.792 122.820 0.046 0.000 2.602 48 A HA 0.588 4.907 4.320 -0.000 0.000 0.290 48 A C -2.230 175.392 177.584 0.063 0.000 1.114 48 A CA -1.131 50.916 52.037 0.016 0.000 0.683 48 A CB 0.660 19.643 19.000 -0.027 0.000 1.281 48 A HN -0.185 nan 8.150 nan 0.000 0.416 49 P HA -0.053 nan 4.420 nan 0.000 0.213 49 P C 0.377 177.722 177.300 0.075 0.000 1.170 49 P CA 1.655 64.783 63.100 0.046 0.000 0.902 49 P CB 0.073 31.793 31.700 0.034 0.000 0.789 50 T N 0.103 114.720 114.554 0.104 0.000 2.781 50 T HA 0.240 4.590 4.350 -0.000 0.000 0.305 50 T C -0.504 174.339 174.700 0.238 0.000 1.001 50 T CA -0.290 61.914 62.100 0.173 0.000 0.950 50 T CB -0.227 68.750 68.868 0.183 0.000 0.955 50 T HN 0.171 nan 8.240 nan 0.000 0.471 51 H N 4.091 123.243 119.070 0.137 0.000 3.013 51 H HA 0.527 5.083 4.556 -0.000 0.000 0.326 51 H C -1.346 174.083 175.328 0.168 0.000 0.973 51 H CA -1.261 54.830 56.048 0.072 0.000 1.369 51 H CB 0.604 30.382 29.762 0.027 0.000 1.598 51 H HN 0.604 nan 8.280 nan 0.000 0.518 52 F N 3.692 123.761 119.950 0.198 0.000 2.611 52 F HA 0.679 5.206 4.527 -0.000 0.000 0.324 52 F C -2.095 173.626 175.800 -0.132 0.000 1.061 52 F CA -1.242 56.710 58.000 -0.080 0.000 0.954 52 F CB 1.270 40.181 39.000 -0.148 0.000 1.301 52 F HN 0.256 nan 8.300 nan 0.000 0.482 53 L N 2.175 123.260 121.223 -0.229 0.000 2.342 53 L HA 0.805 5.144 4.340 -0.000 0.000 0.271 53 L C -1.121 175.605 176.870 -0.240 0.000 1.008 53 L CA -1.293 53.316 54.840 -0.386 0.000 0.818 53 L CB 2.274 43.833 42.059 -0.835 0.000 1.296 53 L HN 0.596 nan 8.230 nan 0.000 0.427 54 V N 3.353 123.232 119.914 -0.058 0.000 2.482 54 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 54 V C -0.275 175.913 176.094 0.157 0.000 1.026 54 V CA -0.472 61.877 62.300 0.082 0.000 0.856 54 V CB 1.514 33.398 31.823 0.102 0.000 1.001 54 V HN 0.586 nan 8.190 nan 0.000 0.424 55 I N 3.311 124.032 120.570 0.251 0.000 2.603 55 I HA 0.816 4.986 4.170 -0.000 0.000 0.300 55 I C -2.642 173.671 176.117 0.326 0.000 1.017 55 I CA -2.570 58.946 61.300 0.361 0.000 1.098 55 I CB 2.722 41.003 38.000 0.469 0.000 1.279 55 I HN 0.349 nan 8.210 nan 0.000 0.437 56 P HA 0.289 nan 4.420 nan 0.000 0.282 56 P C -0.596 176.902 177.300 0.330 0.000 1.259 56 P CA -0.553 62.715 63.100 0.280 0.000 0.826 56 P CB 1.811 33.637 31.700 0.209 0.000 1.064 57 K N 0.564 121.100 120.400 0.227 0.000 2.228 57 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 57 K C 1.009 177.731 176.600 0.205 0.000 1.051 57 K CA 1.031 57.431 56.287 0.189 0.000 0.960 57 K CB -0.081 32.485 32.500 0.110 0.000 0.743 57 K HN 0.519 nan 8.250 nan 0.000 0.458 58 K N 0.992 121.495 120.400 0.173 0.000 2.218 58 K HA 0.076 4.396 4.320 -0.000 0.000 0.276 58 K C -0.840 175.848 176.600 0.147 0.000 1.022 58 K CA -0.356 56.020 56.287 0.147 0.000 0.946 58 K CB 0.819 33.377 32.500 0.096 0.000 1.000 58 K HN 0.027 nan 8.250 nan 0.000 0.468 59 H N 3.684 122.773 119.070 0.033 0.000 3.089 59 H HA 0.182 4.738 4.556 -0.000 0.000 0.262 59 H C -0.773 174.457 175.328 -0.163 0.000 1.160 59 H CA -0.586 55.398 56.048 -0.107 0.000 1.482 59 H CB 0.183 29.982 29.762 0.061 0.000 1.511 59 H HN 0.455 nan 8.280 nan 0.000 0.483 60 I N 4.220 124.739 120.570 -0.086 0.000 2.406 60 I HA 0.022 4.192 4.170 -0.000 0.000 0.290 60 I C 1.186 177.255 176.117 -0.080 0.000 0.999 60 I CA -0.379 60.858 61.300 -0.106 0.000 1.124 60 I CB 2.108 40.074 38.000 -0.056 0.000 1.289 60 I HN 0.592 nan 8.210 nan 0.000 0.441 61 S N 4.183 119.827 115.700 -0.094 0.000 2.406 61 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 61 S C 0.541 175.245 174.600 0.173 0.000 1.030 61 S CA 0.144 58.397 58.200 0.089 0.000 0.958 61 S CB 0.021 63.228 63.200 0.013 0.000 0.811 61 S HN 0.747 nan 8.310 nan 0.000 0.489 62 Q N -0.841 119.012 119.800 0.088 0.000 2.418 62 Q HA 0.493 4.833 4.340 -0.000 0.000 0.282 62 Q C -0.017 175.998 176.000 0.026 0.000 1.044 62 Q CA -0.823 55.034 55.803 0.090 0.000 0.813 62 Q CB 1.102 29.936 28.738 0.161 0.000 1.428 62 Q HN 0.073 nan 8.270 nan 0.000 0.402 63 I N 2.093 122.671 120.570 0.012 0.000 2.567 63 I HA -0.242 3.927 4.170 -0.000 0.000 0.257 63 I C 1.884 178.006 176.117 0.007 0.000 1.184 63 I CA 2.016 63.319 61.300 0.005 0.000 1.451 63 I CB -0.030 37.970 38.000 -0.001 0.000 1.089 63 I HN 0.758 nan 8.210 nan 0.000 0.441 64 S N -0.889 114.818 115.700 0.010 0.000 2.489 64 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 64 S C 1.802 176.400 174.600 -0.005 0.000 0.995 64 S CA 0.672 58.874 58.200 0.004 0.000 0.934 64 S CB -0.893 62.311 63.200 0.006 0.000 0.771 64 S HN 0.378 nan 8.310 nan 0.000 0.522 65 V N -1.199 118.709 119.914 -0.010 0.000 3.541 65 V HA 0.538 4.658 4.120 -0.000 0.000 0.267 65 V C 0.902 176.984 176.094 -0.020 0.000 1.213 65 V CA -0.220 62.066 62.300 -0.023 0.000 1.149 65 V CB -1.355 30.443 31.823 -0.041 0.000 0.822 65 V HN 0.499 nan 8.190 nan 0.000 0.462 66 A N 1.155 123.969 122.820 -0.010 0.000 2.440 66 A HA 0.445 4.764 4.320 -0.000 0.000 0.251 66 A C 0.355 177.939 177.584 -0.000 0.000 1.089 66 A CA -0.229 51.805 52.037 -0.004 0.000 0.779 66 A CB -0.116 18.887 19.000 0.004 0.000 1.022 66 A HN 0.725 nan 8.150 nan 0.000 0.492 67 E N 1.214 121.414 120.200 0.001 0.000 2.312 67 E HA 0.218 4.568 4.350 -0.000 0.000 0.259 67 E C -0.356 176.249 176.600 0.008 0.000 1.122 67 E CA -0.682 55.720 56.400 0.003 0.000 0.922 67 E CB 0.526 30.227 29.700 0.002 0.000 1.109 67 E HN 0.616 nan 8.360 nan 0.000 0.442 68 D N 0.552 120.957 120.400 0.008 0.000 2.310 68 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 68 D C 0.654 176.962 176.300 0.014 0.000 0.965 68 D CA 0.746 54.753 54.000 0.011 0.000 0.879 68 D CB -0.067 40.738 40.800 0.009 0.000 0.921 68 D HN 0.333 nan 8.370 nan 0.000 0.510 69 D N 0.764 121.172 120.400 0.012 0.000 2.219 69 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 69 D C 0.775 177.087 176.300 0.019 0.000 0.970 69 D CA 0.784 54.792 54.000 0.013 0.000 0.851 69 D CB -0.017 40.790 40.800 0.011 0.000 0.943 69 D HN 0.234 nan 8.370 nan 0.000 0.488 70 D N 0.506 120.919 120.400 0.021 0.000 2.319 70 D HA -0.058 4.581 4.640 -0.000 0.000 0.230 70 D C 1.633 177.956 176.300 0.039 0.000 1.094 70 D CA 0.040 54.059 54.000 0.031 0.000 0.856 70 D CB 0.111 40.929 40.800 0.029 0.000 0.915 70 D HN 0.447 nan 8.370 nan 0.000 0.517 71 E N 0.711 120.931 120.200 0.033 0.000 2.051 71 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 71 E C 1.440 178.070 176.600 0.049 0.000 0.991 71 E CA 0.974 57.397 56.400 0.037 0.000 0.799 71 E CB 0.234 29.951 29.700 0.028 0.000 0.748 71 E HN -0.062 nan 8.360 nan 0.000 0.449 72 S N 0.272 115.999 115.700 0.046 0.000 2.436 72 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 72 S C 1.707 176.361 174.600 0.090 0.000 1.014 72 S CA 0.510 58.743 58.200 0.056 0.000 0.950 72 S CB -0.138 63.080 63.200 0.031 0.000 0.784 72 S HN 0.283 nan 8.310 nan 0.000 0.504 73 L N 1.458 122.731 121.223 0.084 0.000 2.093 73 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 73 L C 1.828 178.798 176.870 0.167 0.000 1.085 73 L CA 1.507 56.425 54.840 0.130 0.000 0.755 73 L CB -0.379 41.736 42.059 0.092 0.000 0.904 73 L HN 0.263 nan 8.230 nan 0.000 0.435 74 L N -0.910 120.380 121.223 0.111 0.000 2.044 74 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 74 L C 2.498 179.424 176.870 0.095 0.000 1.075 74 L CA 1.216 56.112 54.840 0.093 0.000 0.747 74 L CB -1.225 40.872 42.059 0.063 0.000 0.903 74 L HN 0.428 nan 8.230 nan 0.000 0.435 75 G N -1.456 107.401 108.800 0.095 0.000 2.450 75 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 75 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 75 G C 1.345 176.315 174.900 0.117 0.000 1.130 75 G CA 1.047 46.201 45.100 0.089 0.000 0.760 75 G HN 0.404 nan 8.290 nan 0.000 0.557 76 H N 0.584 119.682 119.070 0.047 0.000 2.326 76 H HA 0.105 4.661 4.556 -0.000 0.000 0.301 76 H C 2.551 177.912 175.328 0.054 0.000 1.081 76 H CA 1.274 57.353 56.048 0.052 0.000 1.334 76 H CB -0.295 29.509 29.762 0.069 0.000 1.385 76 H HN 0.260 nan 8.280 nan 0.000 0.504 77 L N -0.521 120.714 121.223 0.020 0.000 2.042 77 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 77 L C 2.626 179.466 176.870 -0.050 0.000 1.076 77 L CA 1.588 56.410 54.840 -0.029 0.000 0.749 77 L CB -0.475 41.618 42.059 0.057 0.000 0.893 77 L HN 0.390 nan 8.230 nan 0.000 0.432 78 M N -0.825 118.771 119.600 -0.008 0.000 2.132 78 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 78 M C 2.345 178.628 176.300 -0.028 0.000 1.065 78 M CA 1.508 56.809 55.300 0.000 0.000 1.122 78 M CB -0.306 32.312 32.600 0.031 0.000 1.365 78 M HN 0.187 nan 8.290 nan 0.000 0.411 79 I N -0.038 120.504 120.570 -0.047 0.000 2.286 79 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 79 I C 2.377 178.401 176.117 -0.155 0.000 1.115 79 I CA 1.377 62.640 61.300 -0.062 0.000 1.392 79 I CB -0.958 37.035 38.000 -0.012 0.000 1.065 79 I HN 0.113 nan 8.210 nan 0.000 0.418 80 V N 0.907 120.652 119.914 -0.281 0.000 2.453 80 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 80 V C 2.631 178.589 176.094 -0.227 0.000 1.048 80 V CA 1.673 63.729 62.300 -0.406 0.000 1.049 80 V CB -1.221 30.282 31.823 -0.534 0.000 0.672 80 V HN 0.481 nan 8.190 nan 0.000 0.457 81 G N 1.454 110.199 108.800 -0.091 0.000 2.480 81 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.216 81 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.216 81 G C 1.513 176.389 174.900 -0.040 0.000 1.200 81 G CA 1.336 46.447 45.100 0.018 0.000 0.782 81 G HN 0.651 nan 8.290 nan 0.000 0.554 82 K N 0.253 120.617 120.400 -0.060 0.000 2.152 82 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 82 K C 2.271 178.827 176.600 -0.073 0.000 1.048 82 K CA 1.410 57.672 56.287 -0.041 0.000 0.933 82 K CB -0.063 32.487 32.500 0.084 0.000 0.721 82 K HN 0.077 nan 8.250 nan 0.000 0.447 83 K N 0.961 121.290 120.400 -0.119 0.000 2.002 83 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 83 K C 2.318 178.812 176.600 -0.177 0.000 1.048 83 K CA 1.572 57.764 56.287 -0.158 0.000 0.930 83 K CB -0.870 31.467 32.500 -0.272 0.000 0.714 83 K HN 0.282 nan 8.250 nan 0.000 0.438 84 C N 0.830 119.991 119.300 -0.231 0.000 2.432 84 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 84 C C 2.906 177.768 174.990 -0.213 0.000 1.249 84 C CA 0.765 59.581 59.018 -0.338 0.000 1.725 84 C CB -1.060 26.277 27.740 -0.673 0.000 2.028 84 C HN 0.530 nan 8.230 nan 0.000 0.477 85 A N 0.732 123.554 122.820 0.004 0.000 1.892 85 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 85 A C 2.365 179.924 177.584 -0.042 0.000 1.188 85 A CA 2.376 54.388 52.037 -0.042 0.000 0.631 85 A CB -0.967 17.607 19.000 -0.710 0.000 0.822 85 A HN 0.614 nan 8.150 nan 0.000 0.447 86 A N -0.625 122.168 122.820 -0.045 0.000 1.969 86 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 86 A C 1.686 179.262 177.584 -0.013 0.000 1.169 86 A CA 1.842 53.885 52.037 0.011 0.000 0.635 86 A CB -0.437 18.573 19.000 0.016 0.000 0.810 86 A HN 0.439 nan 8.150 nan 0.000 0.445 87 D N -0.508 119.857 120.400 -0.059 0.000 2.289 87 D HA 0.055 4.695 4.640 -0.000 0.000 0.207 87 D C 1.264 177.534 176.300 -0.050 0.000 0.966 87 D CA 0.591 54.554 54.000 -0.061 0.000 0.868 87 D CB -0.015 40.729 40.800 -0.093 0.000 0.943 87 D HN 0.412 nan 8.370 nan 0.000 0.514 88 L N -0.397 120.795 121.223 -0.052 0.000 2.685 88 L HA 0.262 4.602 4.340 -0.000 0.000 0.233 88 L C 1.078 177.966 176.870 0.030 0.000 1.173 88 L CA -0.122 54.711 54.840 -0.011 0.000 0.961 88 L CB -0.035 42.019 42.059 -0.009 0.000 1.217 88 L HN 0.027 nan 8.230 nan 0.000 0.478 89 G N 1.008 109.824 108.800 0.026 0.000 2.283 89 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 89 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 89 G C 0.414 175.358 174.900 0.073 0.000 1.029 89 G CA -0.015 45.111 45.100 0.044 0.000 0.840 89 G HN 0.380 nan 8.290 nan 0.000 0.505 90 L N 0.579 121.864 121.223 0.103 0.000 2.803 90 L HA 0.113 4.453 4.340 -0.000 0.000 0.241 90 L C 1.905 178.888 176.870 0.188 0.000 1.404 90 L CA 0.295 55.229 54.840 0.157 0.000 1.211 90 L CB -0.839 41.345 42.059 0.209 0.000 1.585 90 L HN 0.499 nan 8.230 nan 0.000 0.430 91 N N -0.564 118.206 118.700 0.117 0.000 2.430 91 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 91 N C 1.578 177.124 175.510 0.060 0.000 1.032 91 N CA 0.937 54.041 53.050 0.089 0.000 0.893 91 N CB -0.014 38.506 38.487 0.056 0.000 0.957 91 N HN 0.175 nan 8.380 nan 0.000 0.442 92 K N -0.169 120.264 120.400 0.055 0.000 2.400 92 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 92 K C 0.660 177.255 176.600 -0.008 0.000 1.033 92 K CA 0.624 56.923 56.287 0.020 0.000 1.021 92 K CB 0.300 32.813 32.500 0.021 0.000 0.808 92 K HN 0.426 nan 8.250 nan 0.000 0.505 93 G N 0.251 109.058 108.800 0.011 0.000 2.361 93 G HA2 0.159 4.118 3.960 -0.000 0.000 0.331 93 G HA3 0.159 4.118 3.960 -0.000 0.000 0.331 93 G C -1.764 173.163 174.900 0.045 0.000 1.324 93 G CA -0.626 44.413 45.100 -0.103 0.000 0.984 93 G HN 0.084 nan 8.290 nan 0.000 0.586 94 Y N -2.714 117.572 120.300 -0.024 0.000 2.814 94 Y HA 0.878 5.428 4.550 -0.000 0.000 0.348 94 Y C -0.888 174.982 175.900 -0.049 0.000 1.245 94 Y CA -1.165 56.913 58.100 -0.037 0.000 1.086 94 Y CB 1.043 39.487 38.460 -0.027 0.000 1.373 94 Y HN 0.927 nan 8.280 nan 0.000 0.451 95 R N 1.843 122.465 120.500 0.204 0.000 2.604 95 R HA 0.754 5.094 4.340 -0.000 0.000 0.281 95 R C -1.957 174.392 176.300 0.082 0.000 1.020 95 R CA -0.889 55.274 56.100 0.105 0.000 0.899 95 R CB 1.823 32.146 30.300 0.038 0.000 1.205 95 R HN 0.930 nan 8.270 nan 0.000 0.450 96 M N 3.955 123.609 119.600 0.090 0.000 2.364 96 M HA 0.476 4.956 4.480 -0.000 0.000 0.334 96 M C -1.086 175.247 176.300 0.056 0.000 1.107 96 M CA -1.041 54.288 55.300 0.048 0.000 0.988 96 M CB 2.262 34.902 32.600 0.067 0.000 1.673 96 M HN 0.234 nan 8.290 nan 0.000 0.441 97 V N 3.320 123.278 119.914 0.074 0.000 2.686 97 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 97 V C -0.712 175.472 176.094 0.150 0.000 1.065 97 V CA -0.835 61.514 62.300 0.082 0.000 0.894 97 V CB 2.250 34.084 31.823 0.017 0.000 1.004 97 V HN 0.652 nan 8.190 nan 0.000 0.424 98 V N 3.292 123.259 119.914 0.089 0.000 2.555 98 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 98 V C -0.447 175.664 176.094 0.029 0.000 1.038 98 V CA -0.783 61.546 62.300 0.047 0.000 0.887 98 V CB 2.149 33.971 31.823 -0.002 0.000 0.991 98 V HN 0.851 nan 8.190 nan 0.000 0.434 99 N N 2.917 121.611 118.700 -0.011 0.000 2.419 99 N HA 0.459 5.199 4.740 -0.000 0.000 0.277 99 N C -0.619 174.857 175.510 -0.056 0.000 1.006 99 N CA -0.425 52.617 53.050 -0.015 0.000 0.923 99 N CB 1.942 40.452 38.487 0.039 0.000 1.140 99 N HN 0.785 nan 8.380 nan 0.000 0.488 100 E N 1.171 121.363 120.200 -0.014 0.000 2.176 100 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 100 E C 0.645 177.276 176.600 0.052 0.000 0.893 100 E CA -0.508 55.900 56.400 0.012 0.000 0.761 100 E CB 0.846 30.556 29.700 0.016 0.000 1.133 100 E HN 0.696 nan 8.360 nan 0.000 0.409 101 G N 3.334 112.213 108.800 0.131 0.000 2.566 101 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.308 101 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.308 101 G C 0.994 175.984 174.900 0.150 0.000 1.317 101 G CA 0.322 45.549 45.100 0.212 0.000 0.930 101 G HN 0.670 nan 8.290 nan 0.000 0.547 102 S N 0.195 115.975 115.700 0.134 0.000 2.398 102 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 102 S C 1.809 176.438 174.600 0.048 0.000 1.038 102 S CA 2.039 60.294 58.200 0.091 0.000 1.080 102 S CB -0.644 62.596 63.200 0.066 0.000 1.039 102 S HN 0.717 nan 8.310 nan 0.000 0.419 103 D N 1.328 121.747 120.400 0.032 0.000 2.239 103 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 103 D C 1.922 178.225 176.300 0.005 0.000 0.993 103 D CA 1.246 55.254 54.000 0.013 0.000 0.874 103 D CB -0.771 40.033 40.800 0.007 0.000 0.922 103 D HN 0.531 nan 8.370 nan 0.000 0.464 104 G N -0.874 107.934 108.800 0.013 0.000 2.650 104 G HA2 0.202 4.161 3.960 -0.000 0.000 0.214 104 G HA3 0.202 4.161 3.960 -0.000 0.000 0.214 104 G C 1.054 175.955 174.900 0.001 0.000 1.136 104 G CA 0.469 45.571 45.100 0.003 0.000 0.789 104 G HN 0.492 nan 8.290 nan 0.000 0.536 105 G N -0.671 108.134 108.800 0.008 0.000 2.303 105 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 105 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 105 G C -0.128 174.769 174.900 -0.005 0.000 1.106 105 G CA 0.268 45.372 45.100 0.007 0.000 0.900 105 G HN 0.736 nan 8.290 nan 0.000 0.495 106 Q N -0.235 119.536 119.800 -0.048 0.000 2.293 106 Q HA 0.692 5.032 4.340 -0.000 0.000 0.261 106 Q C 1.205 177.024 176.000 -0.302 0.000 0.960 106 Q CA -0.056 55.625 55.803 -0.203 0.000 0.882 106 Q CB 1.012 29.541 28.738 -0.349 0.000 1.275 106 Q HN 0.562 nan 8.270 nan 0.000 0.445 107 S N 1.461 116.985 115.700 -0.294 0.000 2.741 107 S HA 0.141 4.611 4.470 -0.000 0.000 0.245 107 S C 0.301 174.705 174.600 -0.327 0.000 1.083 107 S CA -0.178 57.901 58.200 -0.202 0.000 0.873 107 S CB 0.349 63.521 63.200 -0.046 0.000 0.814 107 S HN 0.376 nan 8.310 nan 0.000 0.476 108 V N 3.782 123.502 119.914 -0.323 0.000 2.338 108 V HA 0.274 4.394 4.120 -0.000 0.000 0.255 108 V C -0.833 175.051 176.094 -0.349 0.000 1.082 108 V CA -0.341 61.742 62.300 -0.361 0.000 0.951 108 V CB -1.303 30.130 31.823 -0.651 0.000 1.102 108 V HN 0.410 nan 8.190 nan 0.000 0.489 109 Y N 4.546 124.850 120.300 0.006 0.000 2.603 109 Y HA 0.331 4.881 4.550 -0.000 0.000 0.341 109 Y C 0.591 176.638 175.900 0.244 0.000 1.272 109 Y CA 0.144 58.294 58.100 0.082 0.000 1.891 109 Y CB -0.707 37.791 38.460 0.062 0.000 1.910 109 Y HN 0.768 nan 8.280 nan 0.000 0.432 110 H N -1.319 117.862 119.070 0.185 0.000 3.159 110 H HA 0.322 4.878 4.556 -0.000 0.000 0.313 110 H C -1.237 174.223 175.328 0.219 0.000 1.071 110 H CA -0.817 55.394 56.048 0.271 0.000 1.451 110 H CB 0.622 30.463 29.762 0.132 0.000 2.075 110 H HN 0.070 nan 8.280 nan 0.000 0.443 111 V N 6.586 126.588 119.914 0.146 0.000 2.726 111 V HA -0.005 4.115 4.120 -0.000 0.000 0.304 111 V C 0.248 176.520 176.094 0.297 0.000 1.115 111 V CA 1.461 63.821 62.300 0.100 0.000 1.264 111 V CB -0.483 31.366 31.823 0.044 0.000 0.867 111 V HN 0.836 nan 8.190 nan 0.000 0.498 112 H N 3.473 122.618 119.070 0.125 0.000 3.137 112 H HA 0.417 4.973 4.556 -0.000 0.000 0.336 112 H C -1.523 173.778 175.328 -0.045 0.000 1.055 112 H CA -1.231 54.867 56.048 0.084 0.000 1.349 112 H CB 1.320 31.166 29.762 0.141 0.000 1.939 112 H HN 0.502 nan 8.280 nan 0.000 0.487 113 L N 4.246 125.528 121.223 0.097 0.000 2.281 113 L HA 0.253 4.593 4.340 -0.000 0.000 0.285 113 L C -0.319 176.544 176.870 -0.011 0.000 1.074 113 L CA -0.114 54.747 54.840 0.035 0.000 0.817 113 L CB 0.318 42.395 42.059 0.029 0.000 1.168 113 L HN 0.649 nan 8.230 nan 0.000 0.434 114 H N 4.543 123.632 119.070 0.033 0.000 2.527 114 H HA 0.444 5.000 4.556 -0.000 0.000 0.321 114 H C -0.880 174.324 175.328 -0.207 0.000 1.087 114 H CA -0.345 55.685 56.048 -0.031 0.000 1.337 114 H CB 1.654 31.423 29.762 0.010 0.000 1.440 114 H HN 0.387 nan 8.280 nan 0.000 0.490 115 V N 6.020 125.756 119.914 -0.297 0.000 2.487 115 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 115 V C -0.409 175.449 176.094 -0.393 0.000 1.028 115 V CA -0.671 61.295 62.300 -0.557 0.000 0.860 115 V CB 1.757 32.765 31.823 -1.359 0.000 0.991 115 V HN 0.426 nan 8.190 nan 0.000 0.427 116 L N 4.111 125.206 121.223 -0.214 0.000 2.386 116 L HA 1.016 5.356 4.340 -0.000 0.000 0.271 116 L C 0.459 177.322 176.870 -0.011 0.000 0.993 116 L CA 0.179 54.935 54.840 -0.140 0.000 0.819 116 L CB 2.144 44.055 42.059 -0.246 0.000 1.294 116 L HN 0.820 nan 8.230 nan 0.000 0.414 117 G N -0.692 108.128 108.800 0.033 0.000 2.663 117 G HA2 0.575 4.534 3.960 -0.000 0.000 0.299 117 G HA3 0.575 4.534 3.960 -0.000 0.000 0.299 117 G C 0.100 175.035 174.900 0.058 0.000 1.372 117 G CA 0.217 45.364 45.100 0.078 0.000 0.781 117 G HN 0.954 nan 8.290 nan 0.000 0.491 118 G N -0.469 108.367 108.800 0.060 0.000 3.079 118 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 118 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 118 G C 0.678 175.591 174.900 0.020 0.000 1.335 118 G CA 1.169 46.295 45.100 0.043 0.000 0.822 118 G HN 1.392 nan 8.290 nan 0.000 0.545 119 R N 0.591 121.091 120.500 -0.001 0.000 2.875 119 R HA 0.798 5.138 4.340 -0.000 0.000 0.251 119 R C -0.028 176.242 176.300 -0.049 0.000 1.123 119 R CA -0.608 55.479 56.100 -0.022 0.000 1.064 119 R CB 0.725 31.002 30.300 -0.039 0.000 1.205 119 R HN 0.319 nan 8.270 nan 0.000 0.503 120 Q N 1.281 121.045 119.800 -0.059 0.000 2.332 120 Q HA 0.168 4.508 4.340 -0.000 0.000 0.263 120 Q C -0.869 174.983 176.000 -0.247 0.000 0.979 120 Q CA 0.253 56.011 55.803 -0.075 0.000 0.885 120 Q CB 0.859 29.608 28.738 0.018 0.000 1.218 120 Q HN 0.504 nan 8.270 nan 0.000 0.405 121 M N 3.669 123.167 119.600 -0.170 0.000 2.318 121 M HA 0.305 4.785 4.480 -0.000 0.000 0.347 121 M C -0.531 175.716 176.300 -0.088 0.000 1.175 121 M CA -0.152 55.029 55.300 -0.198 0.000 1.075 121 M CB 0.980 33.547 32.600 -0.054 0.000 1.614 121 M HN 0.759 nan 8.290 nan 0.000 0.456 122 H N 0.401 119.527 119.070 0.093 0.000 2.508 122 H HA 0.423 4.979 4.556 -0.000 0.000 0.344 122 H C -1.069 174.404 175.328 0.242 0.000 1.192 122 H CA -0.650 55.475 56.048 0.129 0.000 1.290 122 H CB 2.050 31.851 29.762 0.064 0.000 1.571 122 H HN 0.629 nan 8.280 nan 0.000 0.555 123 W N 3.233 124.606 121.300 0.121 0.000 2.702 123 W HA 0.244 4.904 4.660 -0.000 0.000 0.331 123 W C -2.081 174.456 176.519 0.031 0.000 1.049 123 W CA -1.888 55.484 57.345 0.046 0.000 1.230 123 W CB 1.719 31.193 29.460 0.024 0.000 1.408 123 W HN 0.581 nan 8.180 nan 0.000 0.492 124 P HA 0.167 nan 4.420 nan 0.000 0.272 124 P C -2.414 174.504 177.300 -0.636 0.000 1.240 124 P CA -0.758 61.767 63.100 -0.957 0.000 0.791 124 P CB 0.553 31.889 31.700 -0.607 0.000 0.978 125 P HA 0.186 nan 4.420 nan 0.000 0.225 125 P C 0.157 177.309 177.300 -0.248 0.000 1.768 125 P CA 0.489 63.373 63.100 -0.360 0.000 0.943 125 P CB -0.345 31.172 31.700 -0.305 0.000 1.936 126 G N 0.000 108.678 108.800 -0.203 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925